REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.327 124.566 121.223 0.026 0.000 2.282 2 L HA 0.663 5.002 4.340 -0.002 0.000 0.288 2 L C 0.479 177.365 176.870 0.027 0.000 1.033 2 L CA -0.215 54.651 54.840 0.042 0.000 0.807 2 L CB 1.853 43.958 42.059 0.077 0.000 1.209 2 L HN 0.862 nan 8.230 nan 0.000 0.423 3 S N 2.483 118.196 115.700 0.021 0.000 2.669 3 S HA 0.428 4.897 4.470 -0.002 0.000 0.270 3 S C -1.983 172.622 174.600 0.010 0.000 1.225 3 S CA -1.204 57.002 58.200 0.011 0.000 0.991 3 S CB 1.506 64.711 63.200 0.007 0.000 0.987 3 S HN 0.346 nan 8.310 nan 0.000 0.552 4 P HA -0.180 nan 4.420 nan 0.000 0.214 4 P C 1.740 179.039 177.300 -0.002 0.000 1.169 4 P CA 2.447 65.547 63.100 0.001 0.000 0.908 4 P CB -0.350 31.349 31.700 -0.000 0.000 0.791 5 A N -0.317 122.502 122.820 -0.002 0.000 1.917 5 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 5 A C 2.036 179.617 177.584 -0.004 0.000 1.182 5 A CA 2.344 54.379 52.037 -0.004 0.000 0.633 5 A CB -1.575 17.423 19.000 -0.004 0.000 0.819 5 A HN 0.159 nan 8.150 nan 0.000 0.448 6 D N -0.096 120.306 120.400 0.002 0.000 2.116 6 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 6 D C 1.931 178.223 176.300 -0.014 0.000 0.998 6 D CA 1.807 55.812 54.000 0.009 0.000 0.836 6 D CB -0.305 40.515 40.800 0.032 0.000 0.951 6 D HN 0.586 nan 8.370 nan 0.000 0.449 7 K N 0.178 120.569 120.400 -0.015 0.000 2.057 7 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 7 K C 2.265 178.832 176.600 -0.055 0.000 1.049 7 K CA 1.120 57.380 56.287 -0.045 0.000 0.931 7 K CB -0.295 32.189 32.500 -0.027 0.000 0.714 7 K HN -0.007 nan 8.250 nan 0.000 0.440 8 T N 1.591 116.127 114.554 -0.030 0.000 2.720 8 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 8 T C 1.557 176.245 174.700 -0.021 0.000 1.037 8 T CA 1.497 63.584 62.100 -0.022 0.000 1.144 8 T CB -0.273 68.588 68.868 -0.011 0.000 0.864 8 T HN 0.208 nan 8.240 nan 0.000 0.444 9 N N 0.703 119.390 118.700 -0.020 0.000 2.188 9 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 9 N C 1.939 177.440 175.510 -0.016 0.000 1.018 9 N CA 0.665 53.710 53.050 -0.008 0.000 0.858 9 N CB -0.651 37.836 38.487 -0.001 0.000 0.989 9 N HN 0.228 nan 8.380 nan 0.000 0.426 10 V N 2.003 121.869 119.914 -0.080 0.000 2.283 10 V HA -0.155 3.964 4.120 -0.002 0.000 0.243 10 V C 2.046 178.088 176.094 -0.086 0.000 1.039 10 V CA 1.372 63.569 62.300 -0.171 0.000 1.016 10 V CB -0.378 31.154 31.823 -0.485 0.000 0.650 10 V HN 0.305 nan 8.190 nan 0.000 0.449 11 K N 0.600 120.942 120.400 -0.096 0.000 2.218 11 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 11 K C 2.117 178.742 176.600 0.042 0.000 1.046 11 K CA 1.523 57.796 56.287 -0.022 0.000 0.933 11 K CB -0.335 32.144 32.500 -0.034 0.000 0.728 11 K HN 0.513 nan 8.250 nan 0.000 0.454 12 A N 1.617 124.458 122.820 0.035 0.000 1.861 12 A HA 0.121 4.440 4.320 -0.002 0.000 0.212 12 A C 2.452 180.085 177.584 0.080 0.000 1.199 12 A CA 1.096 53.162 52.037 0.048 0.000 0.613 12 A CB -0.596 18.423 19.000 0.032 0.000 0.846 12 A HN 0.249 nan 8.150 nan 0.000 0.446 13 A N -1.179 121.702 122.820 0.101 0.000 1.883 13 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 13 A C 2.161 179.847 177.584 0.171 0.000 1.186 13 A CA 1.463 53.583 52.037 0.139 0.000 0.624 13 A CB -1.000 18.109 19.000 0.181 0.000 0.822 13 A HN 0.803 nan 8.150 nan 0.000 0.444 14 W N 0.486 121.780 121.300 -0.011 0.000 2.354 14 W HA -0.170 4.489 4.660 -0.002 0.000 0.315 14 W C 2.304 178.830 176.519 0.011 0.000 1.206 14 W CA 1.829 59.172 57.345 -0.003 0.000 1.290 14 W CB -0.774 28.654 29.460 -0.055 0.000 1.152 14 W HN 0.418 nan 8.180 nan 0.000 0.489 15 G N 1.086 109.982 108.800 0.160 0.000 2.681 15 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.220 15 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.220 15 G C 1.431 176.320 174.900 -0.018 0.000 1.210 15 G CA 1.990 47.124 45.100 0.057 0.000 0.783 15 G HN 0.168 nan 8.290 nan 0.000 0.609 16 K N -0.011 120.390 120.400 0.001 0.000 2.173 16 K HA -0.047 4.272 4.320 -0.002 0.000 0.207 16 K C 2.563 179.133 176.600 -0.050 0.000 1.046 16 K CA 1.037 57.319 56.287 -0.008 0.000 0.929 16 K CB -0.701 31.812 32.500 0.022 0.000 0.720 16 K HN 0.247 nan 8.250 nan 0.000 0.453 17 V N -0.727 119.097 119.914 -0.150 0.000 2.295 17 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 17 V C 1.758 177.714 176.094 -0.231 0.000 1.049 17 V CA 1.687 63.834 62.300 -0.256 0.000 1.024 17 V CB -1.158 30.269 31.823 -0.659 0.000 0.648 17 V HN 0.700 nan 8.190 nan 0.000 0.447 18 G N 0.043 108.694 108.800 -0.248 0.000 2.629 18 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.313 18 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.313 18 G C 1.127 175.904 174.900 -0.206 0.000 1.217 18 G CA 0.724 45.731 45.100 -0.154 0.000 0.994 18 G HN 1.156 nan 8.290 nan 0.000 0.549 19 A N -1.069 121.627 122.820 -0.206 0.000 2.119 19 A HA 0.193 4.512 4.320 -0.002 0.000 0.216 19 A C 1.763 179.088 177.584 -0.432 0.000 1.152 19 A CA 1.771 53.632 52.037 -0.294 0.000 0.708 19 A CB -0.472 18.330 19.000 -0.330 0.000 0.805 19 A HN 0.745 nan 8.150 nan 0.000 0.460 20 H N -0.471 118.313 119.070 -0.477 0.000 2.556 20 H HA 0.161 4.716 4.556 -0.002 0.000 0.268 20 H C 2.328 177.169 175.328 -0.812 0.000 0.996 20 H CA 0.529 56.129 56.048 -0.747 0.000 1.157 20 H CB -0.110 28.849 29.762 -1.339 0.000 1.355 20 H HN 0.565 nan 8.280 nan 0.000 0.597 21 A N 1.522 124.059 122.820 -0.472 0.000 1.882 21 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 21 A C 2.821 180.312 177.584 -0.154 0.000 1.253 21 A CA 2.147 53.985 52.037 -0.332 0.000 0.664 21 A CB -1.432 17.438 19.000 -0.216 0.000 0.838 21 A HN 0.488 nan 8.150 nan 0.000 0.460 22 G N -0.938 107.789 108.800 -0.121 0.000 2.469 22 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.219 22 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.219 22 G C 1.517 176.386 174.900 -0.052 0.000 1.150 22 G CA 1.332 46.400 45.100 -0.053 0.000 0.763 22 G HN 0.753 nan 8.290 nan 0.000 0.561 23 E N -0.741 119.386 120.200 -0.122 0.000 2.077 23 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 23 E C 2.194 178.835 176.600 0.068 0.000 0.989 23 E CA 0.789 57.152 56.400 -0.062 0.000 0.800 23 E CB -0.215 29.416 29.700 -0.116 0.000 0.746 23 E HN 0.478 nan 8.360 nan 0.000 0.452 24 Y N 0.376 120.603 120.300 -0.121 0.000 2.181 24 Y HA -0.035 4.514 4.550 -0.002 0.000 0.288 24 Y C 2.590 178.458 175.900 -0.053 0.000 1.146 24 Y CA 1.095 59.107 58.100 -0.146 0.000 1.164 24 Y CB -1.294 37.039 38.460 -0.211 0.000 0.982 24 Y HN 0.181 nan 8.280 nan 0.000 0.515 25 G N -0.475 108.412 108.800 0.145 0.000 2.442 25 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 25 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 25 G C 1.910 176.845 174.900 0.059 0.000 1.141 25 G CA 1.231 46.390 45.100 0.099 0.000 0.763 25 G HN 0.472 nan 8.290 nan 0.000 0.554 26 A N 0.218 123.077 122.820 0.064 0.000 1.970 26 A HA 0.130 4.449 4.320 -0.002 0.000 0.216 26 A C 2.108 179.731 177.584 0.064 0.000 1.170 26 A CA 1.742 53.819 52.037 0.065 0.000 0.645 26 A CB -0.277 18.760 19.000 0.061 0.000 0.816 26 A HN 0.466 nan 8.150 nan 0.000 0.447 27 E N 0.152 120.399 120.200 0.078 0.000 2.047 27 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 27 E C 2.170 178.773 176.600 0.005 0.000 0.987 27 E CA 0.881 57.325 56.400 0.072 0.000 0.799 27 E CB -0.245 29.520 29.700 0.110 0.000 0.752 27 E HN 0.501 nan 8.360 nan 0.000 0.449 28 A N 1.615 124.430 122.820 -0.008 0.000 1.842 28 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 28 A C 2.242 179.742 177.584 -0.139 0.000 1.206 28 A CA 1.951 53.953 52.037 -0.059 0.000 0.630 28 A CB -1.190 17.798 19.000 -0.021 0.000 0.839 28 A HN 0.329 nan 8.150 nan 0.000 0.447 29 L N -0.676 120.445 121.223 -0.171 0.000 2.010 29 L HA -0.326 4.013 4.340 -0.002 0.000 0.219 29 L C 2.733 179.301 176.870 -0.502 0.000 1.077 29 L CA 2.343 56.934 54.840 -0.414 0.000 0.773 29 L CB -0.780 41.141 42.059 -0.229 0.000 0.892 29 L HN 0.735 nan 8.230 nan 0.000 0.436 30 E N 0.283 120.408 120.200 -0.124 0.000 2.153 30 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 30 E C 2.310 178.873 176.600 -0.061 0.000 0.988 30 E CA 1.034 57.450 56.400 0.026 0.000 0.811 30 E CB 0.045 29.826 29.700 0.135 0.000 0.746 30 E HN 0.383 nan 8.360 nan 0.000 0.466 31 R N -0.059 120.373 120.500 -0.113 0.000 2.075 31 R HA -0.074 4.265 4.340 -0.002 0.000 0.232 31 R C 2.556 178.767 176.300 -0.149 0.000 1.126 31 R CA 1.661 57.692 56.100 -0.114 0.000 0.963 31 R CB -0.315 29.919 30.300 -0.111 0.000 0.858 31 R HN 0.340 nan 8.270 nan 0.000 0.435 32 M N 0.055 119.539 119.600 -0.192 0.000 2.086 32 M HA -0.172 4.306 4.480 -0.002 0.000 0.261 32 M C 1.275 177.497 176.300 -0.130 0.000 1.067 32 M CA 1.820 57.036 55.300 -0.140 0.000 1.116 32 M CB -0.015 32.423 32.600 -0.271 0.000 1.348 32 M HN 0.030 nan 8.290 nan 0.000 0.407 33 F N 0.452 120.414 119.950 0.019 0.000 2.234 33 F HA -0.102 4.425 4.527 0.000 0.000 0.299 33 F C 2.049 177.843 175.800 -0.009 0.000 1.087 33 F CA 1.023 59.033 58.000 0.017 0.000 1.340 33 F CB -0.959 38.034 39.000 -0.011 0.000 1.031 33 F HN 0.147 nan 8.300 nan 0.000 0.500 34 L N -1.616 119.652 121.223 0.076 0.000 2.095 34 L HA -0.123 4.216 4.340 -0.002 0.000 0.204 34 L C 2.446 179.249 176.870 -0.111 0.000 1.080 34 L CA 0.974 55.814 54.840 0.000 0.000 0.759 34 L CB -0.689 41.355 42.059 -0.025 0.000 0.914 34 L HN 0.033 nan 8.230 nan 0.000 0.439 35 S N -0.586 114.947 115.700 -0.278 0.000 2.362 35 S HA 0.029 4.498 4.470 -0.002 0.000 0.221 35 S C 0.393 174.540 174.600 -0.755 0.000 1.032 35 S CA 0.851 58.647 58.200 -0.673 0.000 0.973 35 S CB 0.030 62.527 63.200 -1.173 0.000 0.849 35 S HN 0.168 nan 8.310 nan 0.000 0.465 36 F N 1.760 121.752 119.950 0.069 0.000 2.366 36 F HA 0.398 4.923 4.527 -0.002 0.000 0.357 36 F C -1.961 173.918 175.800 0.131 0.000 1.107 36 F CA -2.844 55.207 58.000 0.085 0.000 1.208 36 F CB 0.813 39.857 39.000 0.072 0.000 1.464 36 F HN 0.051 nan 8.300 nan 0.000 0.501 37 P HA -0.141 nan 4.420 nan 0.000 0.225 37 P C 1.589 179.016 177.300 0.212 0.000 1.148 37 P CA 1.361 64.580 63.100 0.198 0.000 0.779 37 P CB -0.161 31.610 31.700 0.119 0.000 0.780 38 T N -2.701 111.985 114.554 0.220 0.000 2.915 38 T HA -0.123 4.226 4.350 -0.002 0.000 0.269 38 T C 1.701 176.567 174.700 0.276 0.000 1.071 38 T CA 1.927 64.147 62.100 0.199 0.000 1.132 38 T CB -1.813 67.160 68.868 0.175 0.000 0.878 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N -0.110 114.665 114.554 0.368 0.000 3.007 39 T HA 0.056 4.405 4.350 -0.002 0.000 0.270 39 T C 1.785 176.870 174.700 0.641 0.000 1.107 39 T CA 0.674 63.078 62.100 0.507 0.000 1.118 39 T CB -0.413 68.717 68.868 0.437 0.000 0.889 39 T HN 0.466 nan 8.240 nan 0.000 0.506 40 K N 1.303 121.975 120.400 0.452 0.000 2.148 40 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 40 K C 2.750 179.470 176.600 0.199 0.000 1.050 40 K CA 1.559 58.007 56.287 0.269 0.000 0.942 40 K CB -0.612 31.945 32.500 0.096 0.000 0.724 40 K HN 0.636 nan 8.250 nan 0.000 0.446 41 T N -1.094 113.528 114.554 0.113 0.000 2.896 41 T HA -0.218 4.131 4.350 -0.002 0.000 0.270 41 T C 1.448 176.020 174.700 -0.215 0.000 1.104 41 T CA 1.250 63.303 62.100 -0.078 0.000 1.115 41 T CB -0.382 68.393 68.868 -0.155 0.000 0.843 41 T HN 0.240 nan 8.240 nan 0.000 0.523 42 Y N -0.556 119.778 120.300 0.056 0.000 2.482 42 Y HA 0.436 4.986 4.550 -0.000 0.000 0.270 42 Y C 0.563 176.196 175.900 -0.445 0.000 1.152 42 Y CA -0.668 57.330 58.100 -0.171 0.000 1.292 42 Y CB 0.374 38.675 38.460 -0.265 0.000 1.070 42 Y HN 0.261 nan 8.280 nan 0.000 0.528 43 F N 0.375 120.312 119.950 -0.022 0.000 2.679 43 F HA 0.343 4.869 4.527 -0.002 0.000 0.354 43 F C -1.857 173.864 175.800 -0.133 0.000 1.423 43 F CA -2.138 55.704 58.000 -0.263 0.000 1.141 43 F CB 0.656 39.300 39.000 -0.593 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.150 nan 4.420 nan 0.000 0.226 44 P C 0.803 178.214 177.300 0.185 0.000 1.153 44 P CA 1.466 64.644 63.100 0.130 0.000 0.777 44 P CB -0.120 31.629 31.700 0.082 0.000 0.794 45 H N -3.304 115.829 119.070 0.105 0.000 2.487 45 H HA 0.340 4.895 4.556 -0.002 0.000 0.290 45 H C -0.563 174.956 175.328 0.318 0.000 1.081 45 H CA -0.827 55.313 56.048 0.154 0.000 1.116 45 H CB -0.610 29.228 29.762 0.127 0.000 1.560 45 H HN -0.041 nan 8.280 nan 0.000 0.548 46 F N 1.591 121.388 119.950 -0.255 0.000 2.538 46 F HA 0.290 4.815 4.527 -0.003 0.000 0.325 46 F C -0.018 175.709 175.800 -0.122 0.000 1.066 46 F CA -1.611 56.254 58.000 -0.225 0.000 0.946 46 F CB 1.926 40.791 39.000 -0.224 0.000 1.199 46 F HN 0.013 nan 8.300 nan 0.000 0.473 47 D N 2.652 123.048 120.400 -0.008 0.000 2.313 47 D HA 0.268 4.907 4.640 -0.002 0.000 0.239 47 D C -0.110 176.190 176.300 -0.000 0.000 1.142 47 D CA 0.103 54.093 54.000 -0.017 0.000 0.847 47 D CB 0.553 41.322 40.800 -0.051 0.000 1.082 47 D HN 0.481 nan 8.370 nan 0.000 0.480 48 L N 2.540 123.756 121.223 -0.013 0.000 2.848 48 L HA 0.227 4.565 4.340 -0.002 0.000 0.240 48 L C 0.551 177.431 176.870 0.017 0.000 1.232 48 L CA -0.328 54.484 54.840 -0.047 0.000 1.031 48 L CB -0.008 41.897 42.059 -0.256 0.000 1.338 48 L HN 0.188 nan 8.230 nan 0.000 0.509 49 S N -1.165 114.550 115.700 0.025 0.000 2.585 49 S HA 0.093 4.562 4.470 -0.002 0.000 0.273 49 S C -0.034 174.617 174.600 0.086 0.000 1.339 49 S CA -0.356 57.877 58.200 0.055 0.000 1.028 49 S CB 0.535 63.755 63.200 0.033 0.000 0.906 49 S HN 0.297 nan 8.310 nan 0.000 0.528 50 H N 0.270 119.358 119.070 0.030 0.000 2.929 50 H HA 0.391 4.946 4.556 -0.002 0.000 0.317 50 H C 1.268 176.612 175.328 0.027 0.000 1.031 50 H CA 1.263 57.334 56.048 0.037 0.000 1.466 50 H CB -0.260 29.520 29.762 0.030 0.000 1.482 50 H HN 0.795 nan 8.280 nan 0.000 0.561 51 G N 3.107 111.607 108.800 -0.500 0.000 2.195 51 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.246 51 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.246 51 G C 0.524 175.326 174.900 -0.163 0.000 0.984 51 G CA 0.441 45.305 45.100 -0.392 0.000 0.633 51 G HN 1.148 nan 8.290 nan 0.000 0.525 52 S N 0.424 116.063 115.700 -0.102 0.000 2.554 52 S HA 0.455 4.924 4.470 -0.002 0.000 0.290 52 S C 1.834 176.388 174.600 -0.077 0.000 1.309 52 S CA 0.794 58.952 58.200 -0.072 0.000 1.047 52 S CB 1.332 64.501 63.200 -0.053 0.000 0.828 52 S HN 1.856 nan 8.310 nan 0.000 0.509 53 A N 3.034 125.800 122.820 -0.089 0.000 1.968 53 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 53 A C 2.324 179.843 177.584 -0.108 0.000 1.169 53 A CA 1.457 53.444 52.037 -0.084 0.000 0.638 53 A CB -0.886 18.066 19.000 -0.080 0.000 0.812 53 A HN 0.960 nan 8.150 nan 0.000 0.446 54 Q N -0.436 119.243 119.800 -0.200 0.000 2.030 54 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 54 Q C 2.153 178.033 176.000 -0.199 0.000 0.986 54 Q CA 2.101 57.643 55.803 -0.435 0.000 0.843 54 Q CB -0.281 28.032 28.738 -0.708 0.000 0.904 54 Q HN 0.505 nan 8.270 nan 0.000 0.420 55 V N 1.288 121.201 119.914 -0.002 0.000 2.307 55 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 55 V C 2.059 178.247 176.094 0.157 0.000 1.045 55 V CA 1.849 64.275 62.300 0.210 0.000 1.024 55 V CB -0.560 31.391 31.823 0.214 0.000 0.651 55 V HN 0.333 nan 8.190 nan 0.000 0.449 56 K N 0.679 121.115 120.400 0.060 0.000 2.063 56 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 56 K C 2.267 178.903 176.600 0.059 0.000 1.048 56 K CA 1.683 57.994 56.287 0.040 0.000 0.928 56 K CB -0.736 31.760 32.500 -0.006 0.000 0.713 56 K HN 0.553 nan 8.250 nan 0.000 0.442 57 G N 0.948 109.785 108.800 0.063 0.000 2.404 57 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.215 57 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.215 57 G C 1.383 176.389 174.900 0.177 0.000 1.174 57 G CA 1.054 46.207 45.100 0.089 0.000 0.780 57 G HN 0.326 nan 8.290 nan 0.000 0.537 58 H N 1.018 120.186 119.070 0.164 0.000 2.387 58 H HA -0.004 4.552 4.556 -0.001 0.000 0.299 58 H C 2.670 178.119 175.328 0.201 0.000 1.090 58 H CA 1.664 57.873 56.048 0.268 0.000 1.332 58 H CB -0.642 29.423 29.762 0.504 0.000 1.386 58 H HN 0.237 nan 8.280 nan 0.000 0.516 59 G N 0.374 109.232 108.800 0.096 0.000 2.491 59 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.218 59 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.218 59 G C 1.769 176.686 174.900 0.029 0.000 1.180 59 G CA 1.131 46.251 45.100 0.033 0.000 0.774 59 G HN 0.487 nan 8.290 nan 0.000 0.562 60 K N 0.645 121.073 120.400 0.047 0.000 2.097 60 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 60 K C 2.413 179.052 176.600 0.065 0.000 1.049 60 K CA 1.476 57.791 56.287 0.047 0.000 0.933 60 K CB -0.134 32.387 32.500 0.036 0.000 0.717 60 K HN 0.304 nan 8.250 nan 0.000 0.442 61 K N -0.073 120.367 120.400 0.067 0.000 2.103 61 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 61 K C 1.989 178.627 176.600 0.062 0.000 1.052 61 K CA 1.198 57.536 56.287 0.086 0.000 0.945 61 K CB -0.009 32.578 32.500 0.144 0.000 0.722 61 K HN -0.054 nan 8.250 nan 0.000 0.443 62 V N 1.741 121.644 119.914 -0.018 0.000 2.237 62 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 62 V C 2.387 178.549 176.094 0.113 0.000 1.046 62 V CA 2.194 64.496 62.300 0.004 0.000 1.007 62 V CB -0.752 31.027 31.823 -0.073 0.000 0.638 62 V HN 0.380 nan 8.190 nan 0.000 0.445 63 A N -0.372 122.543 122.820 0.159 0.000 2.024 63 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 63 A C 1.908 179.696 177.584 0.341 0.000 1.164 63 A CA 2.123 54.346 52.037 0.311 0.000 0.643 63 A CB -0.573 18.558 19.000 0.218 0.000 0.806 63 A HN 0.587 nan 8.150 nan 0.000 0.451 64 D N -0.242 120.280 120.400 0.203 0.000 2.162 64 D HA 0.078 4.717 4.640 -0.002 0.000 0.203 64 D C 2.202 178.600 176.300 0.163 0.000 0.967 64 D CA 1.311 55.421 54.000 0.183 0.000 0.840 64 D CB -0.387 40.489 40.800 0.127 0.000 0.972 64 D HN 0.402 nan 8.370 nan 0.000 0.482 65 A N 0.427 123.326 122.820 0.133 0.000 2.015 65 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 65 A C 2.258 179.882 177.584 0.066 0.000 1.163 65 A CA 0.763 52.858 52.037 0.097 0.000 0.646 65 A CB -0.549 18.505 19.000 0.090 0.000 0.806 65 A HN 0.192 nan 8.150 nan 0.000 0.448 66 L N -1.143 120.121 121.223 0.068 0.000 2.068 66 L HA -0.106 4.233 4.340 -0.002 0.000 0.204 66 L C 2.751 179.464 176.870 -0.262 0.000 1.076 66 L CA 1.623 56.402 54.840 -0.101 0.000 0.753 66 L CB -0.972 41.003 42.059 -0.140 0.000 0.910 66 L HN 0.300 nan 8.230 nan 0.000 0.439 67 T N -0.325 114.271 114.554 0.071 0.000 2.720 67 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 67 T C 1.680 176.423 174.700 0.072 0.000 1.037 67 T CA 1.862 64.073 62.100 0.186 0.000 1.144 67 T CB -0.383 68.812 68.868 0.544 0.000 0.864 67 T HN 0.297 nan 8.240 nan 0.000 0.444 68 N N 1.663 120.435 118.700 0.120 0.000 2.084 68 N HA -0.062 4.677 4.740 -0.002 0.000 0.190 68 N C 1.949 177.578 175.510 0.200 0.000 1.030 68 N CA 1.737 54.891 53.050 0.174 0.000 0.849 68 N CB -0.586 37.984 38.487 0.138 0.000 1.012 68 N HN 0.352 nan 8.380 nan 0.000 0.423 69 A N 0.273 123.161 122.820 0.114 0.000 1.883 69 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 69 A C 2.513 180.204 177.584 0.178 0.000 1.186 69 A CA 1.907 54.030 52.037 0.144 0.000 0.624 69 A CB -1.106 17.939 19.000 0.075 0.000 0.822 69 A HN 0.185 nan 8.150 nan 0.000 0.444 70 V N -0.021 119.909 119.914 0.028 0.000 2.282 70 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 70 V C 3.057 179.090 176.094 -0.101 0.000 1.057 70 V CA 2.169 64.350 62.300 -0.199 0.000 1.032 70 V CB -1.333 30.160 31.823 -0.550 0.000 0.645 70 V HN 0.640 nan 8.190 nan 0.000 0.447 71 A N -0.778 122.004 122.820 -0.063 0.000 1.978 71 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 71 A C 1.566 178.897 177.584 -0.421 0.000 1.170 71 A CA 1.930 53.850 52.037 -0.195 0.000 0.636 71 A CB -0.575 18.312 19.000 -0.188 0.000 0.810 71 A HN 0.781 nan 8.150 nan 0.000 0.448 72 H N -2.098 116.988 119.070 0.027 0.000 2.481 72 H HA 0.331 4.886 4.556 -0.002 0.000 0.273 72 H C 1.120 176.474 175.328 0.042 0.000 1.145 72 H CA 0.102 56.168 56.048 0.029 0.000 0.964 72 H CB 0.256 30.033 29.762 0.025 0.000 1.722 72 H HN 0.112 nan 8.280 nan 0.000 0.573 73 V N 0.539 120.505 119.914 0.088 0.000 2.317 73 V HA -0.296 3.823 4.120 -0.002 0.000 0.251 73 V C 1.210 177.355 176.094 0.086 0.000 1.065 73 V CA 2.325 64.695 62.300 0.118 0.000 1.049 73 V CB 0.026 31.896 31.823 0.078 0.000 0.651 73 V HN 0.571 nan 8.190 nan 0.000 0.450 74 D N -0.553 119.881 120.400 0.056 0.000 2.371 74 D HA 0.012 4.651 4.640 -0.002 0.000 0.234 74 D C 0.623 176.957 176.300 0.055 0.000 1.049 74 D CA 1.037 55.064 54.000 0.046 0.000 0.907 74 D CB 0.157 40.974 40.800 0.028 0.000 0.891 74 D HN 0.649 nan 8.370 nan 0.000 0.531 75 D N -0.852 119.595 120.400 0.078 0.000 3.091 75 D HA 0.038 4.677 4.640 -0.002 0.000 0.306 75 D C 1.628 177.966 176.300 0.063 0.000 1.660 75 D CA -0.087 53.956 54.000 0.071 0.000 0.795 75 D CB -0.056 40.803 40.800 0.100 0.000 1.331 75 D HN -0.179 nan 8.370 nan 0.000 0.490 76 M N 0.471 120.102 119.600 0.052 0.000 2.103 76 M HA -0.120 4.358 4.480 -0.002 0.000 0.255 76 M C -0.737 175.556 176.300 -0.010 0.000 1.074 76 M CA 2.058 57.371 55.300 0.021 0.000 1.090 76 M CB -1.719 30.871 32.600 -0.016 0.000 1.325 76 M HN 0.174 nan 8.290 nan 0.000 0.403 77 P HA -0.183 nan 4.420 nan 0.000 0.214 77 P C 0.914 178.205 177.300 -0.016 0.000 1.163 77 P CA 1.834 64.920 63.100 -0.022 0.000 0.889 77 P CB -0.352 31.339 31.700 -0.016 0.000 0.790 78 N N 0.241 118.934 118.700 -0.011 0.000 2.013 78 N HA -0.133 4.605 4.740 -0.002 0.000 0.195 78 N C 2.026 177.511 175.510 -0.042 0.000 1.051 78 N CA 1.953 54.991 53.050 -0.020 0.000 0.851 78 N CB -1.356 37.122 38.487 -0.015 0.000 1.044 78 N HN 0.046 nan 8.380 nan 0.000 0.422 79 A N 0.182 122.970 122.820 -0.053 0.000 2.032 79 A HA -0.082 4.237 4.320 -0.002 0.000 0.221 79 A C 1.809 179.365 177.584 -0.047 0.000 1.165 79 A CA 1.154 53.132 52.037 -0.097 0.000 0.645 79 A CB -0.433 18.537 19.000 -0.049 0.000 0.807 79 A HN 0.349 nan 8.150 nan 0.000 0.453 80 L N -1.590 119.619 121.223 -0.023 0.000 2.808 80 L HA 0.129 4.468 4.340 -0.002 0.000 0.246 80 L C 2.100 178.973 176.870 0.005 0.000 1.153 80 L CA 0.292 55.128 54.840 -0.006 0.000 0.956 80 L CB 0.026 42.073 42.059 -0.021 0.000 1.270 80 L HN 0.350 nan 8.230 nan 0.000 0.528 81 S N 1.417 117.116 115.700 -0.002 0.000 2.389 81 S HA -0.344 4.124 4.470 -0.002 0.000 0.229 81 S C 2.222 176.838 174.600 0.028 0.000 1.048 81 S CA 2.279 60.483 58.200 0.008 0.000 1.117 81 S CB 0.007 63.209 63.200 0.004 0.000 1.020 81 S HN 0.556 nan 8.310 nan 0.000 0.430 82 A N 0.565 123.404 122.820 0.031 0.000 1.948 82 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 82 A C 2.124 179.752 177.584 0.072 0.000 1.177 82 A CA 1.752 53.818 52.037 0.048 0.000 0.636 82 A CB -0.750 18.277 19.000 0.045 0.000 0.815 82 A HN 0.509 nan 8.150 nan 0.000 0.449 83 L N 0.492 121.767 121.223 0.087 0.000 2.109 83 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 83 L C 2.843 179.830 176.870 0.195 0.000 1.086 83 L CA 2.392 57.332 54.840 0.166 0.000 0.760 83 L CB -0.643 41.508 42.059 0.154 0.000 0.910 83 L HN 0.508 nan 8.230 nan 0.000 0.437 84 S N -1.535 114.218 115.700 0.088 0.000 2.368 84 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 84 S C 1.721 176.313 174.600 -0.014 0.000 1.030 84 S CA 1.082 59.312 58.200 0.049 0.000 0.999 84 S CB -0.622 62.572 63.200 -0.009 0.000 0.844 84 S HN 0.422 nan 8.310 nan 0.000 0.459 85 D N 1.625 122.012 120.400 -0.021 0.000 2.116 85 D HA -0.097 4.542 4.640 -0.002 0.000 0.193 85 D C 1.945 178.205 176.300 -0.066 0.000 0.998 85 D CA 1.222 55.184 54.000 -0.064 0.000 0.836 85 D CB -0.423 40.445 40.800 0.113 0.000 0.951 85 D HN 0.335 nan 8.370 nan 0.000 0.449 86 L N 0.697 121.930 121.223 0.017 0.000 2.017 86 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 86 L C 2.100 178.909 176.870 -0.102 0.000 1.073 86 L CA 1.972 56.797 54.840 -0.026 0.000 0.745 86 L CB -0.783 41.264 42.059 -0.020 0.000 0.894 86 L HN 0.033 nan 8.230 nan 0.000 0.432 87 H N -0.481 118.589 119.070 0.001 0.000 2.357 87 H HA 0.030 4.585 4.556 -0.001 0.000 0.301 87 H C 2.165 177.380 175.328 -0.189 0.000 1.082 87 H CA 1.572 57.656 56.048 0.061 0.000 1.342 87 H CB -0.434 29.508 29.762 0.300 0.000 1.389 87 H HN 0.532 nan 8.280 nan 0.000 0.511 88 A N 0.555 123.182 122.820 -0.321 0.000 1.855 88 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 88 A C 1.625 178.841 177.584 -0.615 0.000 1.191 88 A CA 1.769 53.285 52.037 -0.868 0.000 0.613 88 A CB -0.329 18.178 19.000 -0.821 0.000 0.829 88 A HN 0.468 nan 8.150 nan 0.000 0.442 89 H N -1.310 117.634 119.070 -0.211 0.000 2.582 89 H HA 0.179 4.734 4.556 -0.002 0.000 0.269 89 H C 1.435 176.694 175.328 -0.114 0.000 0.962 89 H CA 1.077 57.038 56.048 -0.145 0.000 1.230 89 H CB 0.216 29.925 29.762 -0.088 0.000 1.445 89 H HN 0.332 nan 8.280 nan 0.000 0.528 90 K N 0.578 120.977 120.400 -0.001 0.000 2.274 90 K HA 0.209 4.528 4.320 -0.002 0.000 0.219 90 K C 2.337 178.900 176.600 -0.062 0.000 1.058 90 K CA 0.042 56.308 56.287 -0.034 0.000 0.920 90 K CB -0.414 32.059 32.500 -0.044 0.000 1.124 90 K HN 0.099 nan 8.250 nan 0.000 0.464 91 L N 0.850 122.014 121.223 -0.098 0.000 2.093 91 L HA 0.028 4.367 4.340 -0.002 0.000 0.208 91 L C 0.213 177.093 176.870 0.017 0.000 1.085 91 L CA 0.456 55.252 54.840 -0.074 0.000 0.755 91 L CB -0.525 41.433 42.059 -0.169 0.000 0.904 91 L HN 0.216 nan 8.230 nan 0.000 0.435 92 R N -0.305 120.176 120.500 -0.032 0.000 3.188 92 R HA -0.135 4.204 4.340 -0.002 0.000 0.247 92 R C -0.791 175.647 176.300 0.230 0.000 0.918 92 R CA -0.066 56.028 56.100 -0.010 0.000 0.629 92 R CB -2.041 28.257 30.300 -0.003 0.000 1.087 92 R HN 0.060 nan 8.270 nan 0.000 0.462 93 V N 1.085 121.173 119.914 0.290 0.000 2.498 93 V HA 0.042 4.161 4.120 -0.002 0.000 0.279 93 V C 1.015 177.302 176.094 0.322 0.000 1.048 93 V CA -0.413 61.942 62.300 0.092 0.000 0.967 93 V CB 1.460 33.142 31.823 -0.235 0.000 0.988 93 V HN 0.293 nan 8.190 nan 0.000 0.473 94 D N 6.594 127.148 120.400 0.257 0.000 2.450 94 D HA 0.050 4.689 4.640 -0.002 0.000 0.247 94 D C -1.597 174.799 176.300 0.160 0.000 1.162 94 D CA -1.198 52.948 54.000 0.243 0.000 0.879 94 D CB 1.907 42.852 40.800 0.242 0.000 1.163 94 D HN 0.257 nan 8.370 nan 0.000 0.472 95 P HA -0.203 nan 4.420 nan 0.000 0.218 95 P C 1.584 178.949 177.300 0.109 0.000 1.146 95 P CA 1.015 64.113 63.100 -0.002 0.000 0.820 95 P CB 0.024 31.561 31.700 -0.272 0.000 0.778 96 V N -2.181 117.766 119.914 0.055 0.000 2.392 96 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 96 V C 1.898 177.995 176.094 0.005 0.000 1.059 96 V CA 2.088 64.400 62.300 0.019 0.000 1.051 96 V CB -1.473 30.353 31.823 0.006 0.000 0.658 96 V HN 0.106 nan 8.190 nan 0.000 0.455 97 N N 0.200 118.904 118.700 0.006 0.000 2.289 97 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 97 N C 1.583 176.981 175.510 -0.187 0.000 1.016 97 N CA 1.920 54.895 53.050 -0.126 0.000 0.872 97 N CB -0.373 37.965 38.487 -0.249 0.000 0.973 97 N HN 0.632 nan 8.380 nan 0.000 0.433 98 F N 1.808 121.682 119.950 -0.126 0.000 2.293 98 F HA -0.017 4.509 4.527 -0.002 0.000 0.300 98 F C 2.293 178.029 175.800 -0.107 0.000 1.086 98 F CA 0.801 58.726 58.000 -0.124 0.000 1.375 98 F CB -0.093 38.814 39.000 -0.155 0.000 1.045 98 F HN -0.070 nan 8.300 nan 0.000 0.516 99 K N 0.336 120.769 120.400 0.054 0.000 2.025 99 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 99 K C 2.059 178.623 176.600 -0.059 0.000 1.049 99 K CA 1.304 57.583 56.287 -0.014 0.000 0.933 99 K CB -0.556 31.906 32.500 -0.064 0.000 0.714 99 K HN 0.277 nan 8.250 nan 0.000 0.438 100 L N 0.753 121.875 121.223 -0.168 0.000 2.042 100 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 100 L C 2.494 179.341 176.870 -0.038 0.000 1.076 100 L CA 0.721 55.386 54.840 -0.292 0.000 0.749 100 L CB -0.472 41.305 42.059 -0.470 0.000 0.893 100 L HN 0.169 nan 8.230 nan 0.000 0.432 101 L N -0.774 120.423 121.223 -0.043 0.000 2.072 101 L HA -0.102 4.237 4.340 -0.002 0.000 0.205 101 L C 2.608 179.490 176.870 0.020 0.000 1.079 101 L CA 1.616 56.440 54.840 -0.027 0.000 0.752 101 L CB -0.471 41.532 42.059 -0.093 0.000 0.906 101 L HN 0.051 nan 8.230 nan 0.000 0.436 102 S N -1.190 114.534 115.700 0.040 0.000 2.370 102 S HA -0.290 4.179 4.470 -0.002 0.000 0.226 102 S C 1.930 176.591 174.600 0.101 0.000 1.033 102 S CA 1.545 59.787 58.200 0.070 0.000 1.011 102 S CB -0.624 62.618 63.200 0.071 0.000 0.852 102 S HN 0.744 nan 8.310 nan 0.000 0.457 103 H N 0.553 119.647 119.070 0.040 0.000 2.293 103 H HA -0.050 4.505 4.556 -0.002 0.000 0.300 103 H C 2.235 177.608 175.328 0.076 0.000 1.082 103 H CA 1.821 57.911 56.048 0.071 0.000 1.308 103 H CB -0.871 28.942 29.762 0.085 0.000 1.375 103 H HN 0.353 nan 8.280 nan 0.000 0.495 104 C N 0.385 119.674 119.300 -0.018 0.000 2.425 104 C HA -0.081 4.378 4.460 -0.002 0.000 0.277 104 C C 2.888 177.802 174.990 -0.128 0.000 1.280 104 C CA 0.618 59.569 59.018 -0.112 0.000 1.744 104 C CB -1.086 26.664 27.740 0.017 0.000 1.989 104 C HN 0.578 nan 8.230 nan 0.000 0.491 105 L N 0.071 121.261 121.223 -0.055 0.000 2.017 105 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 105 L C 2.406 179.238 176.870 -0.064 0.000 1.073 105 L CA 1.732 56.564 54.840 -0.013 0.000 0.745 105 L CB -1.486 40.616 42.059 0.072 0.000 0.894 105 L HN 0.299 nan 8.230 nan 0.000 0.432 106 L N -0.749 120.435 121.223 -0.067 0.000 2.079 106 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 106 L C 2.437 179.109 176.870 -0.330 0.000 1.081 106 L CA 1.286 56.057 54.840 -0.114 0.000 0.752 106 L CB -0.372 41.708 42.059 0.035 0.000 0.896 106 L HN -0.024 nan 8.230 nan 0.000 0.433 107 V N -1.284 118.422 119.914 -0.347 0.000 2.515 107 V HA -0.262 3.857 4.120 -0.002 0.000 0.250 107 V C 2.362 178.241 176.094 -0.360 0.000 1.058 107 V CA 2.057 64.130 62.300 -0.378 0.000 1.064 107 V CB -0.825 30.769 31.823 -0.382 0.000 0.675 107 V HN 0.518 nan 8.190 nan 0.000 0.461 108 T N 0.200 114.581 114.554 -0.287 0.000 2.770 108 T HA -0.046 4.303 4.350 -0.002 0.000 0.258 108 T C 1.859 176.367 174.700 -0.319 0.000 1.039 108 T CA 1.035 62.995 62.100 -0.233 0.000 1.143 108 T CB -0.215 68.573 68.868 -0.132 0.000 0.866 108 T HN 0.158 nan 8.240 nan 0.000 0.428 109 L N 1.566 122.587 121.223 -0.338 0.000 2.042 109 L HA -0.002 4.337 4.340 -0.002 0.000 0.210 109 L C 2.822 179.349 176.870 -0.571 0.000 1.076 109 L CA 1.572 56.187 54.840 -0.376 0.000 0.749 109 L CB -1.609 40.330 42.059 -0.199 0.000 0.893 109 L HN 0.231 nan 8.230 nan 0.000 0.432 110 A N -0.385 121.889 122.820 -0.909 0.000 1.865 110 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 110 A C 2.441 179.709 177.584 -0.527 0.000 1.191 110 A CA 2.094 53.486 52.037 -1.074 0.000 0.623 110 A CB -1.031 17.337 19.000 -1.052 0.000 0.826 110 A HN 0.394 nan 8.150 nan 0.000 0.444 111 A N -2.185 120.347 122.820 -0.481 0.000 2.125 111 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 111 A C 1.817 179.025 177.584 -0.627 0.000 1.156 111 A CA 1.624 53.370 52.037 -0.486 0.000 0.671 111 A CB -0.633 18.076 19.000 -0.485 0.000 0.794 111 A HN 0.707 nan 8.150 nan 0.000 0.459 112 H N -2.089 116.766 119.070 -0.357 0.000 3.046 112 H HA 0.334 4.889 4.556 -0.002 0.000 0.262 112 H C -0.208 174.986 175.328 -0.223 0.000 1.044 112 H CA 0.125 55.970 56.048 -0.339 0.000 1.209 112 H CB 0.506 29.854 29.762 -0.691 0.000 1.507 112 H HN 0.334 nan 8.280 nan 0.000 0.507 113 L N 3.144 124.300 121.223 -0.112 0.000 2.784 113 L HA 0.207 4.546 4.340 -0.002 0.000 0.241 113 L C -1.583 175.300 176.870 0.023 0.000 1.352 113 L CA -1.354 53.475 54.840 -0.018 0.000 0.911 113 L CB 1.347 43.419 42.059 0.021 0.000 1.227 113 L HN -0.070 nan 8.230 nan 0.000 0.501 114 P HA -0.286 nan 4.420 nan 0.000 0.213 114 P C 1.481 178.817 177.300 0.059 0.000 1.176 114 P CA 1.976 65.088 63.100 0.020 0.000 0.919 114 P CB 0.425 32.120 31.700 -0.008 0.000 0.791 115 A N -0.159 122.687 122.820 0.044 0.000 1.972 115 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 115 A C 1.954 179.575 177.584 0.061 0.000 1.169 115 A CA 1.870 53.932 52.037 0.043 0.000 0.635 115 A CB -0.964 18.054 19.000 0.029 0.000 0.810 115 A HN 0.197 nan 8.150 nan 0.000 0.446 116 E N -1.548 118.703 120.200 0.085 0.000 2.400 116 E HA 0.140 4.489 4.350 -0.002 0.000 0.195 116 E C 0.255 176.943 176.600 0.146 0.000 1.012 116 E CA -0.129 56.329 56.400 0.097 0.000 0.875 116 E CB -0.188 29.569 29.700 0.093 0.000 0.859 116 E HN 0.487 nan 8.360 nan 0.000 0.498 117 F N 3.272 123.225 119.950 0.004 0.000 2.659 117 F HA 0.111 4.637 4.527 -0.002 0.000 0.360 117 F C 0.374 176.200 175.800 0.044 0.000 1.218 117 F CA -0.593 57.413 58.000 0.010 0.000 1.317 117 F CB -0.821 38.157 39.000 -0.036 0.000 1.697 117 F HN -0.184 nan 8.300 nan 0.000 0.637 118 T N 0.826 115.308 114.554 -0.120 0.000 2.788 118 T HA 0.237 4.586 4.350 -0.002 0.000 0.287 118 T C -1.595 172.975 174.700 -0.218 0.000 1.007 118 T CA -1.532 60.497 62.100 -0.119 0.000 1.005 118 T CB 1.165 69.999 68.868 -0.055 0.000 1.012 118 T HN 0.111 nan 8.240 nan 0.000 0.530 119 P HA 0.029 nan 4.420 nan 0.000 0.218 119 P C 1.399 178.603 177.300 -0.160 0.000 1.148 119 P CA 1.236 64.238 63.100 -0.163 0.000 0.822 119 P CB -0.221 31.413 31.700 -0.111 0.000 0.784 120 A N -1.154 121.599 122.820 -0.111 0.000 2.021 120 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 120 A C 2.258 179.807 177.584 -0.059 0.000 1.163 120 A CA 0.924 52.915 52.037 -0.076 0.000 0.676 120 A CB -1.328 17.642 19.000 -0.050 0.000 0.818 120 A HN 0.007 nan 8.150 nan 0.000 0.453 121 V N -0.651 119.215 119.914 -0.080 0.000 2.323 121 V HA -0.254 3.865 4.120 -0.002 0.000 0.244 121 V C 2.365 178.436 176.094 -0.038 0.000 1.041 121 V CA 2.191 64.466 62.300 -0.040 0.000 1.025 121 V CB -0.853 30.956 31.823 -0.023 0.000 0.656 121 V HN 0.852 nan 8.190 nan 0.000 0.451 122 H N -0.084 118.754 119.070 -0.388 0.000 2.353 122 H HA -0.224 4.331 4.556 -0.002 0.000 0.298 122 H C 2.169 177.435 175.328 -0.104 0.000 1.103 122 H CA 1.568 57.348 56.048 -0.447 0.000 1.293 122 H CB 0.129 29.412 29.762 -0.799 0.000 1.372 122 H HN 0.453 nan 8.280 nan 0.000 0.501 123 A N -0.095 122.733 122.820 0.013 0.000 1.897 123 A HA -0.119 4.199 4.320 -0.002 0.000 0.215 123 A C 2.556 180.182 177.584 0.069 0.000 1.181 123 A CA 1.391 53.429 52.037 0.003 0.000 0.620 123 A CB -0.549 18.419 19.000 -0.052 0.000 0.821 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N 0.346 116.081 115.700 0.058 0.000 2.382 124 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 124 S C 1.817 176.502 174.600 0.142 0.000 1.027 124 S CA 1.392 59.637 58.200 0.076 0.000 0.991 124 S CB -0.491 62.734 63.200 0.041 0.000 0.823 124 S HN 0.480 nan 8.310 nan 0.000 0.469 125 L N 1.217 122.545 121.223 0.174 0.000 2.017 125 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 125 L C 2.493 179.526 176.870 0.272 0.000 1.073 125 L CA 1.637 56.628 54.840 0.252 0.000 0.745 125 L CB -0.674 41.563 42.059 0.298 0.000 0.894 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 D N 0.008 120.560 120.400 0.254 0.000 2.123 126 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 126 D C 2.164 178.553 176.300 0.147 0.000 0.992 126 D CA 1.424 55.552 54.000 0.213 0.000 0.833 126 D CB 0.199 41.134 40.800 0.226 0.000 0.954 126 D HN 0.158 nan 8.370 nan 0.000 0.455 127 K N -0.824 119.657 120.400 0.137 0.000 2.007 127 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 127 K C 2.081 178.747 176.600 0.110 0.000 1.047 127 K CA 0.913 57.258 56.287 0.096 0.000 0.937 127 K CB -0.390 32.159 32.500 0.081 0.000 0.718 127 K HN 0.183 nan 8.250 nan 0.000 0.438 128 F N 2.267 122.223 119.950 0.009 0.000 2.126 128 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 128 F C 1.716 177.502 175.800 -0.024 0.000 1.096 128 F CA 1.385 59.373 58.000 -0.019 0.000 1.255 128 F CB -0.217 38.766 39.000 -0.028 0.000 0.997 128 F HN -0.102 nan 8.300 nan 0.000 0.479 129 L N -0.022 121.188 121.223 -0.021 0.000 2.131 129 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 129 L C 2.804 179.594 176.870 -0.133 0.000 1.092 129 L CA 0.997 55.768 54.840 -0.115 0.000 0.759 129 L CB -1.311 40.786 42.059 0.063 0.000 0.903 129 L HN 0.299 nan 8.230 nan 0.000 0.435 130 A N -0.009 122.767 122.820 -0.073 0.000 1.873 130 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 130 A C 2.521 180.016 177.584 -0.148 0.000 1.186 130 A CA 1.996 53.984 52.037 -0.081 0.000 0.616 130 A CB -0.551 18.428 19.000 -0.036 0.000 0.823 130 A HN 0.420 nan 8.150 nan 0.000 0.442 131 S N -0.155 115.440 115.700 -0.176 0.000 2.368 131 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 131 S C 1.852 176.280 174.600 -0.285 0.000 1.029 131 S CA 1.298 59.378 58.200 -0.200 0.000 0.988 131 S CB -0.728 62.372 63.200 -0.166 0.000 0.838 131 S HN 0.294 nan 8.310 nan 0.000 0.462 132 V N 2.403 122.060 119.914 -0.428 0.000 2.233 132 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 132 V C 2.595 178.510 176.094 -0.298 0.000 1.050 132 V CA 2.236 64.285 62.300 -0.419 0.000 1.010 132 V CB -1.138 30.350 31.823 -0.559 0.000 0.637 132 V HN 0.486 nan 8.190 nan 0.000 0.444 133 S N -0.367 115.178 115.700 -0.258 0.000 2.374 133 S HA -0.255 4.214 4.470 -0.002 0.000 0.227 133 S C 2.001 176.332 174.600 -0.448 0.000 1.037 133 S CA 2.109 60.113 58.200 -0.327 0.000 1.024 133 S CB -0.600 62.498 63.200 -0.170 0.000 0.861 133 S HN 0.705 nan 8.310 nan 0.000 0.456 134 T N 2.074 116.442 114.554 -0.310 0.000 2.777 134 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 134 T C 1.968 176.516 174.700 -0.254 0.000 1.040 134 T CA 1.151 63.089 62.100 -0.271 0.000 1.141 134 T CB -0.398 68.363 68.868 -0.179 0.000 0.868 134 T HN 0.215 nan 8.240 nan 0.000 0.444 135 V N 1.660 121.437 119.914 -0.229 0.000 2.295 135 V HA -0.087 4.032 4.120 -0.002 0.000 0.246 135 V C 2.416 178.396 176.094 -0.190 0.000 1.049 135 V CA 1.426 63.622 62.300 -0.173 0.000 1.024 135 V CB -0.692 31.047 31.823 -0.140 0.000 0.648 135 V HN 0.448 nan 8.190 nan 0.000 0.447 136 L N -0.422 120.640 121.223 -0.267 0.000 2.450 136 L HA -0.121 4.218 4.340 -0.002 0.000 0.224 136 L C 2.180 178.883 176.870 -0.278 0.000 1.149 136 L CA 1.359 56.040 54.840 -0.266 0.000 0.816 136 L CB -0.518 41.329 42.059 -0.353 0.000 0.932 136 L HN 0.349 nan 8.230 nan 0.000 0.449 137 T N -2.234 112.078 114.554 -0.404 0.000 2.971 137 T HA -0.022 4.327 4.350 -0.002 0.000 0.252 137 T C 1.895 176.495 174.700 -0.166 0.000 1.022 137 T CA 0.758 62.574 62.100 -0.474 0.000 0.980 137 T CB 0.279 68.666 68.868 -0.800 0.000 1.044 137 T HN 0.424 nan 8.240 nan 0.000 0.501 138 S N 1.599 117.224 115.700 -0.125 0.000 2.440 138 S HA -0.077 4.392 4.470 -0.002 0.000 0.240 138 S C 1.416 176.024 174.600 0.014 0.000 1.014 138 S CA 1.065 59.228 58.200 -0.062 0.000 0.980 138 S CB -0.307 62.851 63.200 -0.070 0.000 0.775 138 S HN 0.448 nan 8.310 nan 0.000 0.499 139 K N -0.790 119.646 120.400 0.061 0.000 2.455 139 K HA 0.243 4.561 4.320 -0.002 0.000 0.206 139 K C 0.211 176.826 176.600 0.025 0.000 1.027 139 K CA -0.253 56.046 56.287 0.019 0.000 1.113 139 K CB 0.082 32.542 32.500 -0.067 0.000 0.850 139 K HN 0.278 nan 8.250 nan 0.000 0.503 140 Y N 2.130 122.373 120.300 -0.095 0.000 2.333 140 Y HA -0.166 4.383 4.550 -0.002 0.000 0.290 140 Y C 0.915 176.816 175.900 0.001 0.000 1.144 140 Y CA 0.900 58.967 58.100 -0.054 0.000 1.228 140 Y CB 0.127 38.561 38.460 -0.044 0.000 0.985 140 Y HN 0.143 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.589 120.500 0.149 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535